2,11,15,24,28,37,41,45,53,54,55,56-dodecazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.05,10.017,26.018,23.030,39.031,36.043,52.046,51]hexapentacontane

C44H76N12 — CID 123657617

IUPAC2,11,15,24,28,37,41,45,53,54,55,56-dodecazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.05,10.017,26.018,23.030,39.031,36.043,52.046,51]hexapentacontane
SMILESC1CCC2C(C1)NCC1C3NC4NC(NC5NC(NC6NC(NC(N3)C21)C1CNC2CCCCC2C61)C1CNC2CCCCC2C51)C1C2CCCCC2NCC41
InChIInChI=1S/C44H76N12/c1-5-13-29-21(9-1)33-25(17-45-29)37-49-38-26-18-46-31-15-7-3-11-23(31)35(26)43(51-38)56-44-36-24-12-4-8-16-32(24)48-20-28(36)40(55-44)54-42-34-22-10-2-6-14-30(22)47-19-27(34)39(53-42)52-41(33)50-37/h21-56H,1-20H2
InChIKeyUXWBZKCHVJEZNJ-UHFFFAOYSA-N
MW773.18 g/mol
LogP0.96
Rot. Bonds

About 2,11,15,24,28,37,41,45,53,54,55,56-dodecazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.05,10.017,26.018,23.030,39.031,36.043,52.046,51]hexapentacontane

2,11,15,24,28,37,41,45,53,54,55,56-dodecazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.05,10.017,26.018,23.030,39.031,36.043,52.046,51]hexapentacontane (PubChem CID 123657617) has the molecular formula C44H76N12 and a molecular weight of 773.18 g/mol. Its IUPAC name is 2,11,15,24,28,37,41,45,53,54,55,56-dodecazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.05,10.017,26.018,23.030,39.031,36.043,52.046,51]hexapentacontane.

Molecular Properties

Compound Name2,11,15,24,28,37,41,45,53,54,55,56-dodecazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.05,10.017,26.018,23.030,39.031,36.043,52.046,51]hexapentacontane
PubChem CID123657617
Molecular FormulaC44H76N12
Molecular Weight773.18 g/mol
Exact Mass772.63
IUPAC Name2,11,15,24,28,37,41,45,53,54,55,56-dodecazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.05,10.017,26.018,23.030,39.031,36.043,52.046,51]hexapentacontane
SMILESC1CCC2C(C1)NCC1C3NC4NC(NC5NC(NC6NC(NC(N3)C21)C1CNC2CCCCC2C61)C1CNC2CCCCC2C51)C1C2CCCCC2NCC41
InChIInChI=1S/C44H76N12/c1-5-13-29-21(9-1)33-25(17-45-29)37-49-38-26-18-46-31-15-7-3-11-23(31)35(26)43(51-38)56-44-36-24-12-4-8-16-32(24)48-20-28(36)40(55-44)54-42-34-22-10-2-6-14-30(22)47-19-27(34)39(53-42)52-41(33)50-37/h21-56H,1-20H2
InChIKeyUXWBZKCHVJEZNJ-UHFFFAOYSA-N
XLogP0.96
TPSA144.36 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.18
LogP ≤ 50.96
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Analyze 2,11,15,24,28,37,41,45,53,54,55,56-dodecazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.05,10.017,26.018,23.030,39.031,36.043,52.046,51]hexapentacontane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,11,15,24,28,37,41,45,53,54,55,56-dodecazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.05,10.017,26.018,23.030,39.031,36.043,52.046,51]hexapentacontane?
The IUPAC name of 2,11,15,24,28,37,41,45,53,54,55,56-dodecazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.05,10.017,26.018,23.030,39.031,36.043,52.046,51]hexapentacontane (CID 123657617) is 2,11,15,24,28,37,41,45,53,54,55,56-dodecazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.05,10.017,26.018,23.030,39.031,36.043,52.046,51]hexapentacontane.
What is the SMILES notation for 2,11,15,24,28,37,41,45,53,54,55,56-dodecazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.05,10.017,26.018,23.030,39.031,36.043,52.046,51]hexapentacontane?
The canonical SMILES for 2,11,15,24,28,37,41,45,53,54,55,56-dodecazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.05,10.017,26.018,23.030,39.031,36.043,52.046,51]hexapentacontane is C1CCC2C(C1)NCC1C3NC4NC(NC5NC(NC6NC(NC(N3)C21)C1CNC2CCCCC2C61)C1CNC2CCCCC2C51)C1C2CCCCC2NCC41.
What is the InChIKey of 2,11,15,24,28,37,41,45,53,54,55,56-dodecazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.05,10.017,26.018,23.030,39.031,36.043,52.046,51]hexapentacontane?
The InChIKey is UXWBZKCHVJEZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H76N12/c1-5-13-29-21(9-1)33-25(17-45-29)37-49-38-26-18-46-31-15-7-3-11-23(31)35(26)43(51-38)56-44-36-24-12-4-8-16-32(24)48-20-28(36)40(55-44)54-42-34-22-10-2-6-14-30(22)47-19-27(34)39(53-42)52-41(33)50-37/h21-56H,1-20H2.
What are the key properties of 2,11,15,24,28,37,41,45,53,54,55,56-dodecazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.05,10.017,26.018,23.030,39.031,36.043,52.046,51]hexapentacontane?
2,11,15,24,28,37,41,45,53,54,55,56-dodecazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.05,10.017,26.018,23.030,39.031,36.043,52.046,51]hexapentacontane has a molecular weight of 773.18 g/mol, XLogP of 0.96, 0 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,11,15,24,28,37,41,45,53,54,55,56-dodecazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.05,10.017,26.018,23.030,39.031,36.043,52.046,51]hexapentacontane is sourced from PubChem (CID 123657617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).